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Spectroscopic parameters and molecular constants of HI(X1Σ+), DI(X1Σ+) and TI(X1Σ+) isotope molecules
Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒), Zhu Zun-Lue(朱遵略), and Sun Jin-Feng(孙金锋)
Chin. Phys. B, 2010, 19 (12):
123501.
DOI: 10.1088/1674-1056/19/12/123501
The potential energy curve (PEC) of HI(X1Σ+) molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEC of HI(X1Σ+), the spectroscopic parameters of three isotopes, HI(X1Σ+), DI(X1Σ+) and TI(X1Σ+), are determined in the present work. For the HI(X1Σ+), the values of D0, De, Re, ωe, ωeχe, αe and Be are 3.1551 eV, 3.2958 eV, 0.16183 nm, 2290.60 cm-1, 40.0703 cm-1, 0.1699 cm-1 and 6.4373 cm-1, respectively; for the DI (X1Σ+), the values of D0, De, Re, ωe, ωeχe, αe and Be are 3.1965 eV, 3.2967 eV, 0.16183 nm, 1626.8 cm-1, 20.8581 cm-1, 0.0611 cm-1 and 3.2468 cm-1, respectively; for the TI (X1Σ+), the values of D0, De, Re, ωe, ωeχe, αe and Be are of 3.2144 eV, 3.2967 eV, 0.16183 nm, 1334.43 cm-1, 14.0765 cm-1, 0.0338 cm-1 and 2.1850 cm-1, respectively. These results accord well with the available experimental results. With the PEC of HI(X1Σ+) molecule obtained at present, a total of 19 vibrational states are predicted for the HI, 26 for the DI, and 32 for the TI, when the rotational quantum number J is equal to zero (J = 0). For each vibrational state, vibrational level G(ν), inertial rotation constant Bν and centrifugal distortion constant Dν are determined when J = 0 for the first time, which are in excellent agreement with the experimental results.
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